N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide

C21H23N5O3S — CID 46882591

IUPACN-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C21H23N5O3S/c1-30(27,28)25-18-4-2-16(3-5-18)20-10-11-22-21(24-20)23-17-6-8-19(9-7-17)26-12-14-29-15-13-26/h2-11,25H,12-15H2,1H3,(H,22,23,24)
InChIKeyDRZIYEHEFJCBRL-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.10
Rot. Bonds6

About N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide

N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide (PubChem CID 46882591) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide
PubChem CID46882591
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C21H23N5O3S/c1-30(27,28)25-18-4-2-16(3-5-18)20-10-11-22-21(24-20)23-17-6-8-19(9-7-17)26-12-14-29-15-13-26/h2-11,25H,12-15H2,1H3,(H,22,23,24)
InChIKeyDRZIYEHEFJCBRL-UHFFFAOYSA-N
XLogP3.10
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide (CID 46882591) is N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide?
The InChIKey is DRZIYEHEFJCBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-30(27,28)25-18-4-2-16(3-5-18)20-10-11-22-21(24-20)23-17-6-8-19(9-7-17)26-12-14-29-15-13-26/h2-11,25H,12-15H2,1H3,(H,22,23,24).
What are the key properties of N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide?
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 425.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 46882591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).